5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane

C24H34F2O2 — CID 58021228

IUPAC5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane
SMILESC=CCCC1CCC(C2CCC(c3ccc(OCCC)c(F)c3F)CC2)OC1
InChIInChI=1S/C24H34F2O2/c1-3-5-6-17-7-13-21(28-16-17)19-10-8-18(9-11-19)20-12-14-22(27-15-4-2)24(26)23(20)25/h3,12,14,17-19,21H,1,4-11,13,15-16H2,2H3
InChIKeyKMRCMFYSIFNXKI-UHFFFAOYSA-N
MW392.53 g/mol
LogP6.79
Rot. Bonds8

About 5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane

5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane (PubChem CID 58021228) has the molecular formula C24H34F2O2 and a molecular weight of 392.53 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane
PubChem CID58021228
Molecular FormulaC24H34F2O2
Molecular Weight392.53 g/mol
Exact Mass392.25
IUPAC Name5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane
SMILESC=CCCC1CCC(C2CCC(c3ccc(OCCC)c(F)c3F)CC2)OC1
InChIInChI=1S/C24H34F2O2/c1-3-5-6-17-7-13-21(28-16-17)19-10-8-18(9-11-19)20-12-14-22(27-15-4-2)24(26)23(20)25/h3,12,14,17-19,21H,1,4-11,13,15-16H2,2H3
InChIKeyKMRCMFYSIFNXKI-UHFFFAOYSA-N
XLogP6.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021257
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane
CID 58021362
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 58021450
2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021203
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-2-(4-pent-3-enylcyclohexyl)oxane
CID 91311432
5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91102344
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733057
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021165
5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane?
The IUPAC name of 5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane (CID 58021228) is 5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane.
What is the SMILES notation for 5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane?
The canonical SMILES for 5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane is C=CCCC1CCC(C2CCC(c3ccc(OCCC)c(F)c3F)CC2)OC1.
What is the InChIKey of 5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane?
The InChIKey is KMRCMFYSIFNXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2O2/c1-3-5-6-17-7-13-21(28-16-17)19-10-8-18(9-11-19)20-12-14-22(27-15-4-2)24(26)23(20)25/h3,12,14,17-19,21H,1,4-11,13,15-16H2,2H3.
What are the key properties of 5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane?
5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane has a molecular weight of 392.53 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane is sourced from PubChem (CID 58021228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).